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. 2019 Sep 19;10:4275. doi: 10.1038/s41467-019-12199-1

Table 1.

Crystallography and structure refinement statistics of calcineurin ternary complexes from pathogenic fungi

PDB ID 6TZ6 6TZ7 5B8I 6TZ8
Species C. albicans A. fumigatus C. immitis C. neoformans
Data collection
Space group P2 1 2 1 2 1 P2 1 P2 1 2 1 2 P2 1 2 1 2 1
Cell dimensions
  a, b, c (Å) 62.47, 142.85, 175.61 59.24, 94.46, 69.83 94.67, 154.63, 64.75 118.72, 120.70, 134.96
  α, β, γ (°) 90.00, 90.00, 90.00 90.00, 109.28, 90.00 90.00, 90.00, 90.00 90.00, 90.0, 90.00
Resolution (Å) 2.55 (2.62–2.55) 2.50 (2.56–2.50) 1.85 (1.90–1.85) 3.30 (3.39–3.30)
CC(1/2) 99.8 (82.6) 99.6 (72.8) 99.8 (92.3) 99.2 (91.8)
CC* 99.9 (95.3) 99.9 (91.7) 99.9 (98.2) 99.8 (98.0)
I/σ(I) 16.87 (3.37) 12.00 (2.09) 15.70 (4.20) 8.62 (3.34)
Completeness (%) 98.4 (99.2) 99.7 (99.9) 100.0 (100.0) 99.9 (99.9)
Redundancy 4.4 (4.5) 3.8 (3.9) 7.4 (7.5) 6.2 (6.3)
Refinement
Resolution (Å) 2.55 2.5 1.85 3.3
No. of reflections 51,429 25,206 81,827 29,795
Rwork/Rfree overall 18.2/22.9 20.0/23.2 14.5/17.2 19.9/24.3
 Molprobity
   Ramachandran
     Favored (%) 96.43 96.07 96.89 94.84
     Outliers (%) 0.17 0.00 0.16 0.31
  Rotamers
     Favored (%) 92.62 96.82 96.32 90.04
     Outliers (%) 2.81 0.64 1.23 1.93
   MolProbity score 1.83 (98th) 1.28 (100th) 1.35 (98th) 1.78 (100th)
 No. of atoms
   Protein 9429 4643 5260 10,132
     CnA 5749 2879 2974 6028
     CnB 2046 875 1374 2510
     FKBP12 1634 889 912 1594
   Ligand 148 75 126 141
     FK506 114 57 57 114
   Water 281 103 687 9
 ADP (Å2)
   Protein 52.66 47.01 25.68 40.20
     CnA 42.31 43.43 20.04 36.21
     CnB 70.32 62.50 29.89 49.00
     FKBP12 66.97 43.38 37.76 41.42
   Ligand 47.41 41.17 27.90 32.89
     FK506 43.20 36.08 19.71 27.03
   Water 37.95 39.65 37.62 20.99
 r.m.s. deviations
   Bond lengths (Å) 0.008 0.002 0.02 0.005
   Bond angles (°) 0.916 0.597 1.641 1.03